FMO DATABASE

FMODB ID: GYMK1

Calculation Name: 3TC2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8S380

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953940.040101
FMO2-HF: Nuclear repulsion	1882958.619577
FMO2-HF: Total energy	-70981.420524
FMO2-MP2: Total energy	-71187.314315

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.0060000000000006	3.096	-0.014	-1.36	-1.728	0

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	3	SER	0	-0.017	0.071	4.330	0.406	0.802	0.001	-0.161	-0.235
4	A	4	ASP	0	0.066	-0.121	3.880	-1.301	0.611	-0.023	-1.008	-0.881
5	A	4	ASP	-1	-0.951	-0.827	8.159	-0.983	-0.983	0.000	0.000	0.000
6	A	5	ALA	0	0.086	-0.100	7.101	0.151	0.151	0.000	0.000	0.000
7	A	5	ALA	0	-0.085	0.116	8.615	0.013	0.013	0.000	0.000	0.000
8	A	6	THR	0	0.054	-0.101	8.321	0.006	0.006	0.000	0.000	0.000
9	A	6	THR	0	-0.061	0.088	8.604	0.023	0.023	0.000	0.000	0.000
10	A	7	PRO	0	-0.032	-0.105	10.242	0.077	0.077	0.000	0.000	0.000
11	A	8	VAL	0	0.096	0.017	13.077	0.017	0.017	0.000	0.000	0.000
12	A	8	VAL	0	-0.093	0.086	12.568	0.005	0.005	0.000	0.000	0.000
13	A	9	LEU	0	0.038	-0.118	14.510	-0.022	-0.022	0.000	0.000	0.000
14	A	9	LEU	0	-0.062	0.126	16.654	0.000	0.000	0.000	0.000	0.000
15	A	10	ASP	0	0.114	-0.060	18.171	0.021	0.021	0.000	0.000	0.000
16	A	10	ASP	-1	-0.841	-0.796	21.712	0.040	0.040	0.000	0.000	0.000
17	A	11	VAL	0	0.039	-0.108	21.567	-0.003	-0.003	0.000	0.000	0.000
18	A	11	VAL	0	-0.117	0.062	24.449	0.000	0.000	0.000	0.000	0.000
19	A	12	THR	0	-0.059	-0.114	24.472	-0.001	-0.001	0.000	0.000	0.000
20	A	12	THR	0	-0.098	0.007	24.910	-0.003	-0.003	0.000	0.000	0.000
21	A	13	GLY	0	0.007	-0.087	21.893	-0.007	-0.007	0.000	0.000	0.000
22	A	14	LYS	0	0.157	0.050	21.152	-0.007	-0.007	0.000	0.000	0.000
23	A	14	LYS	1	0.692	0.973	22.410	-0.030	-0.030	0.000	0.000	0.000
24	A	15	GLU	0	0.054	-0.144	18.229	0.016	0.016	0.000	0.000	0.000
25	A	15	GLU	-1	-0.954	-0.818	16.643	-0.037	-0.037	0.000	0.000	0.000
26	A	16	LEU	0	-0.032	-0.149	17.403	-0.006	-0.006	0.000	0.000	0.000
27	A	16	LEU	0	-0.055	0.112	16.416	0.003	0.003	0.000	0.000	0.000
28	A	17	ASP	0	0.149	-0.088	17.589	-0.006	-0.006	0.000	0.000	0.000
29	A	17	ASP	-1	-0.901	-0.781	20.747	0.012	0.012	0.000	0.000	0.000
30	A	18	PRO	0	-0.046	-0.111	17.757	0.006	0.006	0.000	0.000	0.000
31	A	19	ARG	0	0.033	-0.015	20.276	0.003	0.003	0.000	0.000	0.000
32	A	19	ARG	1	0.763	0.973	19.855	0.002	0.002	0.000	0.000	0.000
33	A	20	LEU	0	-0.012	-0.090	23.000	-0.003	-0.003	0.000	0.000	0.000
34	A	20	LEU	0	-0.092	0.098	23.411	0.000	0.000	0.000	0.000	0.000
35	A	21	SER	0	0.060	-0.058	23.981	0.005	0.005	0.000	0.000	0.000
36	A	21	SER	0	-0.038	0.020	25.356	-0.001	-0.001	0.000	0.000	0.000
37	A	22	TYR	0	-0.023	-0.127	23.434	-0.009	-0.009	0.000	0.000	0.000
38	A	22	TYR	0	-0.024	0.121	21.732	0.000	0.000	0.000	0.000	0.000
39	A	23	ARG	0	0.056	-0.091	24.882	0.003	0.003	0.000	0.000	0.000
40	A	23	ARG	1	0.794	1.019	27.536	-0.055	-0.055	0.000	0.000	0.000
41	A	24	ILE	0	0.110	-0.086	23.281	-0.003	-0.003	0.000	0.000	0.000
42	A	24	ILE	0	-0.062	0.123	21.111	0.000	0.000	0.000	0.000	0.000
43	A	25	ILE	0	0.083	-0.093	24.006	-0.002	-0.002	0.000	0.000	0.000
44	A	25	ILE	0	-0.105	0.084	25.276	-0.002	-0.002	0.000	0.000	0.000
45	A	26	SER	0	0.137	-0.063	24.643	0.010	0.010	0.000	0.000	0.000
46	A	26	SER	0	-0.020	0.079	27.064	-0.002	-0.002	0.000	0.000	0.000
47	A	27	THR	0	-0.122	-0.090	26.044	0.004	0.004	0.000	0.000	0.000
48	A	27	THR	0	0.030	0.103	24.742	0.000	0.000	0.000	0.000	0.000
49	A	28	PHE	0	0.068	-0.101	27.274	-0.006	-0.006	0.000	0.000	0.000
50	A	28	PHE	0	-0.048	0.102	27.079	-0.001	-0.001	0.000	0.000	0.000
51	A	29	TRP	0	0.062	-0.082	29.933	0.001	0.001	0.000	0.000	0.000
52	A	29	TRP	0	-0.052	0.103	30.893	0.000	0.000	0.000	0.000	0.000
53	A	30	GLY	0	0.015	-0.117	33.496	0.001	0.001	0.000	0.000	0.000
54	A	31	ALA	0	0.139	0.001	35.166	0.002	0.002	0.000	0.000	0.000
55	A	31	ALA	0	-0.073	0.111	36.940	0.000	0.000	0.000	0.000	0.000
56	A	32	LEU	0	0.003	-0.113	32.410	0.002	0.002	0.000	0.000	0.000
57	A	32	LEU	0	-0.044	0.132	31.349	0.000	0.000	0.000	0.000	0.000
58	A	33	GLY	0	0.050	-0.065	30.616	0.007	0.007	0.000	0.000	0.000
59	A	34	GLY	0	0.006	-0.005	31.341	0.000	0.000	0.000	0.000	0.000
60	A	35	ASP	0	0.068	-0.028	28.215	0.008	0.008	0.000	0.000	0.000
61	A	35	ASP	-1	-0.849	-0.804	28.736	0.069	0.069	0.000	0.000	0.000
62	A	36	VAL	0	0.091	-0.083	26.075	-0.004	-0.004	0.000	0.000	0.000
63	A	36	VAL	0	-0.074	0.114	24.161	0.001	0.001	0.000	0.000	0.000
64	A	37	TYR	0	-0.013	-0.108	27.559	-0.004	-0.004	0.000	0.000	0.000
65	A	37	TYR	0	-0.091	0.091	31.401	-0.003	-0.003	0.000	0.000	0.000
66	A	38	LEU	0	0.160	-0.090	29.349	0.006	0.006	0.000	0.000	0.000
67	A	38	LEU	0	-0.115	0.112	29.072	-0.001	-0.001	0.000	0.000	0.000
68	A	39	GLY	0	-0.032	-0.123	30.557	-0.006	-0.006	0.000	0.000	0.000
69	A	40	LYS	0	0.073	0.007	32.649	0.003	0.003	0.000	0.000	0.000
70	A	40	LYS	1	0.910	1.067	36.775	-0.046	-0.046	0.000	0.000	0.000
71	A	41	SER	0	-0.002	-0.100	33.392	0.000	0.000	0.000	0.000	0.000
72	A	41	SER	0	0.005	0.113	31.863	0.002	0.002	0.000	0.000	0.000
73	A	42	PRO	0	-0.043	-0.116	34.177	-0.004	-0.004	0.000	0.000	0.000
74	A	43	ASN	0	0.017	0.046	37.001	0.002	0.002	0.000	0.000	0.000
75	A	43	ASN	0	-0.108	0.046	39.439	-0.001	-0.001	0.000	0.000	0.000
76	A	44	SER	0	0.179	-0.041	36.130	0.000	0.000	0.000	0.000	0.000
77	A	44	SER	0	-0.089	0.022	34.593	0.001	0.001	0.000	0.000	0.000
78	A	45	ASP	0	0.003	-0.116	36.612	-0.002	-0.002	0.000	0.000	0.000
79	A	45	ASP	-1	-0.913	-0.820	35.861	0.053	0.053	0.000	0.000	0.000
80	A	46	ALA	0	0.068	-0.089	34.523	-0.003	-0.003	0.000	0.000	0.000
81	A	46	ALA	0	-0.064	0.106	33.867	0.001	0.001	0.000	0.000	0.000
82	A	47	PRO	0	-0.069	-0.126	35.449	-0.001	-0.001	0.000	0.000	0.000
83	A	48	CYS	0	-0.032	-0.065	34.781	-0.003	-0.003	0.000	0.000	0.000
84	A	48	CYS	0	-0.141	0.199	34.024	-0.001	-0.001	0.000	0.000	0.000
85	A	49	ALA	0	0.188	-0.065	33.879	0.001	0.001	0.000	0.000	0.000
86	A	49	ALA	0	-0.110	0.100	33.273	0.000	0.000	0.000	0.000	0.000
87	A	50	ASN	0	-0.005	-0.082	30.429	0.000	0.000	0.000	0.000	0.000
88	A	50	ASN	0	-0.021	0.083	30.831	-0.004	-0.004	0.000	0.000	0.000
89	A	51	GLY	0	0.043	-0.090	28.838	0.005	0.005	0.000	0.000	0.000
90	A	52	VAL	0	0.116	0.009	25.751	-0.008	-0.008	0.000	0.000	0.000
91	A	52	VAL	0	-0.051	0.126	24.108	0.001	0.001	0.000	0.000	0.000
92	A	53	PHE	0	0.051	-0.094	27.287	0.006	0.006	0.000	0.000	0.000
93	A	53	PHE	0	-0.097	0.077	30.634	-0.001	-0.001	0.000	0.000	0.000
94	A	54	ARG	0	0.122	-0.073	28.257	0.002	0.002	0.000	0.000	0.000
95	A	54	ARG	1	0.774	1.028	26.863	-0.097	-0.097	0.000	0.000	0.000
96	A	55	TYR	0	0.046	-0.126	29.646	-0.001	-0.001	0.000	0.000	0.000
97	A	55	TYR	0	-0.079	0.111	32.292	-0.001	-0.001	0.000	0.000	0.000
98	A	56	ASN	0	0.124	-0.074	32.375	0.005	0.005	0.000	0.000	0.000
99	A	56	ASN	0	-0.135	0.047	34.678	0.003	0.003	0.000	0.000	0.000
100	A	57	SER	0	0.071	-0.075	34.955	0.001	0.001	0.000	0.000	0.000
101	A	57	SER	0	-0.049	0.051	37.109	-0.001	-0.001	0.000	0.000	0.000
102	A	58	ASP	0	-0.007	-0.110	34.181	0.002	0.002	0.000	0.000	0.000
103	A	58	ASP	-1	-0.819	-0.789	33.502	0.054	0.054	0.000	0.000	0.000
104	A	59	VAL	0	0.059	-0.095	34.916	-0.001	-0.001	0.000	0.000	0.000
105	A	59	VAL	0	-0.104	0.113	38.973	0.000	0.000	0.000	0.000	0.000
106	A	60	GLY	0	0.002	-0.112	37.784	0.001	0.001	0.000	0.000	0.000
107	A	61	PRO	0	-0.018	-0.001	36.370	-0.002	-0.002	0.000	0.000	0.000
108	A	62	SER	0	0.063	0.036	33.202	0.003	0.003	0.000	0.000	0.000
109	A	62	SER	0	-0.008	0.059	32.302	-0.002	-0.002	0.000	0.000	0.000
110	A	63	GLY	0	-0.037	-0.106	29.556	-0.001	-0.001	0.000	0.000	0.000
111	A	64	THR	0	-0.008	-0.028	29.928	-0.007	-0.007	0.000	0.000	0.000
112	A	64	THR	0	-0.020	0.096	29.188	0.001	0.001	0.000	0.000	0.000
113	A	65	PRO	0	-0.046	-0.099	27.623	0.005	0.005	0.000	0.000	0.000
114	A	66	VAL	0	0.004	-0.022	23.658	-0.004	-0.004	0.000	0.000	0.000
115	A	66	VAL	0	-0.031	0.122	22.271	0.001	0.001	0.000	0.000	0.000
116	A	67	ARG	0	0.074	-0.076	21.980	-0.005	-0.005	0.000	0.000	0.000
117	A	67	ARG	1	0.893	1.062	22.290	-0.054	-0.054	0.000	0.000	0.000
118	A	68	PHE	0	0.052	-0.098	17.583	0.004	0.004	0.000	0.000	0.000
119	A	68	PHE	0	-0.034	0.095	16.653	0.003	0.003	0.000	0.000	0.000
120	A	69	ILE	0	0.104	-0.090	17.529	-0.013	-0.013	0.000	0.000	0.000
121	A	69	ILE	0	-0.100	0.098	18.070	-0.002	-0.002	0.000	0.000	0.000
122	A	70	GLY	0	0.069	-0.074	13.560	0.016	0.016	0.000	0.000	0.000
123	A	71	SER	0	0.037	0.025	11.921	-0.017	-0.017	0.000	0.000	0.000
124	A	71	SER	0	-0.005	0.080	10.866	0.003	0.003	0.000	0.000	0.000
125	A	72	SER	0	-0.027	-0.088	13.227	-0.013	-0.013	0.000	0.000	0.000
126	A	72	SER	0	-0.054	0.053	14.446	0.003	0.003	0.000	0.000	0.000
127	A	73	SER	0	0.098	-0.064	10.076	-0.020	-0.020	0.000	0.000	0.000
128	A	73	SER	0	-0.055	0.060	8.481	-0.011	-0.011	0.000	0.000	0.000
129	A	74	HIS	0	0.064	-0.047	8.744	0.024	0.024	0.000	0.000	0.000
130	A	74	HIS	0	-0.133	0.047	7.928	-0.063	-0.063	0.000	0.000	0.000
131	A	75	PHE	0	0.093	-0.036	10.056	-0.014	-0.014	0.000	0.000	0.000
132	A	75	PHE	0	-0.108	0.067	13.862	-0.002	-0.002	0.000	0.000	0.000
133	A	76	GLY	0	0.051	-0.116	12.235	0.004	0.004	0.000	0.000	0.000
134	A	77	GLN	0	0.013	-0.028	12.940	-0.012	-0.012	0.000	0.000	0.000
135	A	77	GLN	0	-0.024	0.106	16.618	0.011	0.011	0.000	0.000	0.000
136	A	78	GLY	0	0.019	-0.082	15.268	0.008	0.008	0.000	0.000	0.000
137	A	79	ILE	0	0.094	0.016	13.509	-0.004	-0.004	0.000	0.000	0.000
138	A	79	ILE	0	-0.113	0.065	13.365	0.005	0.005	0.000	0.000	0.000
139	A	80	PHE	0	0.062	-0.075	9.852	0.004	0.004	0.000	0.000	0.000
140	A	80	PHE	0	-0.094	0.090	9.097	-0.022	-0.022	0.000	0.000	0.000
141	A	81	GLU	0	0.131	-0.112	9.143	0.026	0.026	0.000	0.000	0.000
142	A	81	GLU	-1	-0.906	-0.827	8.987	0.336	0.336	0.000	0.000	0.000
143	A	82	ASP	0	-0.047	-0.118	5.476	-0.239	-0.239	0.000	0.000	0.000
144	A	82	ASP	-1	-0.887	-0.803	4.275	2.178	2.422	-0.001	-0.035	-0.210
145	A	83	GLU	0	0.180	-0.114	6.496	0.074	0.074	0.000	0.000	0.000
146	A	83	GLU	-1	-0.945	-0.796	8.063	0.037	0.037	0.000	0.000	0.000
147	A	84	LEU	0	0.053	-0.121	7.848	0.027	0.027	0.000	0.000	0.000
148	A	84	LEU	0	-0.064	0.105	7.682	-0.007	-0.007	0.000	0.000	0.000
149	A	85	LEU	0	0.076	-0.092	10.021	-0.054	-0.054	0.000	0.000	0.000
150	A	85	LEU	0	-0.096	0.090	12.597	-0.009	-0.009	0.000	0.000	0.000
151	A	86	ASN	0	0.071	-0.082	13.806	0.025	0.025	0.000	0.000	0.000
152	A	86	ASN	0	-0.039	0.092	16.469	-0.018	-0.018	0.000	0.000	0.000
153	A	87	ILE	0	0.102	-0.092	17.229	-0.006	-0.006	0.000	0.000	0.000
154	A	87	ILE	0	-0.070	0.103	16.913	0.000	0.000	0.000	0.000	0.000
155	A	88	GLN	0	0.112	-0.107	19.931	-0.001	-0.001	0.000	0.000	0.000
156	A	88	GLN	0	-0.084	0.110	23.321	-0.003	-0.003	0.000	0.000	0.000
157	A	89	PHE	0	0.091	-0.075	23.676	0.001	0.001	0.000	0.000	0.000
158	A	89	PHE	0	-0.127	0.083	26.800	-0.001	-0.001	0.000	0.000	0.000
159	A	90	ALA	0	0.086	-0.115	26.668	-0.004	-0.004	0.000	0.000	0.000
160	A	90	ALA	0	-0.067	0.118	25.880	0.000	0.000	0.000	0.000	0.000
161	A	91	ILE	0	-0.025	-0.146	27.658	-0.004	-0.004	0.000	0.000	0.000
162	A	91	ILE	0	-0.082	0.094	30.248	0.000	0.000	0.000	0.000	0.000
163	A	92	SER	0	0.133	-0.054	31.364	0.001	0.001	0.000	0.000	0.000
164	A	92	SER	0	-0.047	0.066	35.179	0.000	0.000	0.000	0.000	0.000
165	A	93	THR	0	-0.057	-0.101	34.231	0.001	0.001	0.000	0.000	0.000
166	A	93	THR	0	-0.006	0.072	32.892	0.001	0.001	0.000	0.000	0.000
167	A	94	SER	0	0.092	-0.029	35.631	-0.002	-0.002	0.000	0.000	0.000
168	A	94	SER	0	-0.008	0.070	38.287	0.001	0.001	0.000	0.000	0.000
169	A	95	LYS	0	0.127	-0.053	36.003	0.003	0.003	0.000	0.000	0.000
170	A	95	LYS	1	0.883	1.060	36.323	-0.026	-0.026	0.000	0.000	0.000
171	A	96	MET	0	0.066	-0.111	35.256	0.001	0.001	0.000	0.000	0.000
172	A	96	MET	0	-0.078	0.091	37.311	-0.001	-0.001	0.000	0.000	0.000
173	A	97	CYS	0	0.014	-0.107	33.781	0.002	0.002	0.000	0.000	0.000
174	A	98	VAL	0	0.174	-0.058	31.483	0.004	0.004	0.000	0.000	0.000
175	A	98	VAL	0	-0.062	0.112	29.731	0.000	0.000	0.000	0.000	0.000
176	A	99	SER	0	0.092	-0.070	28.192	0.004	0.004	0.000	0.000	0.000
177	A	99	SER	0	0.005	0.091	28.541	-0.002	-0.002	0.000	0.000	0.000
178	A	100	TYR	0	0.016	-0.069	27.704	0.007	0.007	0.000	0.000	0.000
179	A	100	TYR	0	-0.074	0.107	30.615	-0.002	-0.002	0.000	0.000	0.000
180	A	101	THR	0	0.090	-0.088	28.362	0.003	0.003	0.000	0.000	0.000
181	A	101	THR	0	-0.069	0.045	28.131	0.000	0.000	0.000	0.000	0.000
182	A	102	ILE	0	0.043	-0.125	24.383	0.005	0.005	0.000	0.000	0.000
183	A	102	ILE	0	-0.097	0.138	22.773	-0.001	-0.001	0.000	0.000	0.000
184	A	103	TRP	0	0.123	-0.072	21.941	-0.007	-0.007	0.000	0.000	0.000
185	A	103	TRP	0	-0.063	0.077	20.322	0.007	0.007	0.000	0.000	0.000
186	A	104	LYS	0	0.073	-0.087	21.542	0.004	0.004	0.000	0.000	0.000
187	A	104	LYS	1	0.757	1.013	23.195	-0.093	-0.093	0.000	0.000	0.000
188	A	105	VAL	0	0.096	-0.135	20.554	-0.003	-0.003	0.000	0.000	0.000
189	A	105	VAL	0	-0.091	0.147	18.653	0.002	0.002	0.000	0.000	0.000
190	A	106	GLY	0	-0.061	-0.145	21.697	-0.009	-0.009	0.000	0.000	0.000
191	A	107	ASP	0	0.120	0.022	24.452	0.012	0.012	0.000	0.000	0.000
192	A	107	ASP	-1	-0.934	-0.834	27.488	0.086	0.086	0.000	0.000	0.000
193	A	108	TYR	0	0.069	-0.114	26.761	0.003	0.003	0.000	0.000	0.000
194	A	108	TYR	0	-0.123	0.080	26.294	0.000	0.000	0.000	0.000	0.000
195	A	109	ASP	0	0.132	-0.082	27.606	-0.007	-0.007	0.000	0.000	0.000
196	A	109	ASP	-1	-0.877	-0.789	29.678	0.078	0.078	0.000	0.000	0.000
197	A	110	ALA	0	0.142	-0.086	30.345	0.005	0.005	0.000	0.000	0.000
198	A	110	ALA	0	-0.096	0.092	33.183	-0.001	-0.001	0.000	0.000	0.000
199	A	111	SER	0	-0.048	-0.130	32.633	-0.001	-0.001	0.000	0.000	0.000
200	A	111	SER	0	-0.071	0.038	33.986	-0.002	-0.002	0.000	0.000	0.000
201	A	112	LEU	0	-0.063	-0.115	30.574	-0.003	-0.003	0.000	0.000	0.000
202	A	112	LEU	0	-0.087	0.078	29.754	0.001	0.001	0.000	0.000	0.000
203	A	113	GLY	0	0.009	-0.096	29.260	0.005	0.005	0.000	0.000	0.000
204	A	114	THR	0	-0.002	0.024	25.256	0.005	0.005	0.000	0.000	0.000
205	A	114	THR	0	-0.066	0.023	23.519	0.002	0.002	0.000	0.000	0.000
206	A	115	MET	0	0.095	-0.099	23.152	-0.013	-0.013	0.000	0.000	0.000
207	A	115	MET	0	-0.081	0.121	22.323	0.003	0.003	0.000	0.000	0.000
208	A	116	LEU	0	0.088	-0.085	23.585	0.014	0.014	0.000	0.000	0.000
209	A	116	LEU	0	-0.079	0.082	26.933	-0.002	-0.002	0.000	0.000	0.000
210	A	117	LEU	0	0.126	-0.072	23.298	0.004	0.004	0.000	0.000	0.000
211	A	117	LEU	0	-0.120	0.104	20.176	0.000	0.000	0.000	0.000	0.000
212	A	118	GLU	0	0.036	-0.139	23.989	-0.009	-0.009	0.000	0.000	0.000
213	A	118	GLU	-1	-0.883	-0.798	25.714	0.083	0.083	0.000	0.000	0.000
214	A	119	THR	0	-0.044	-0.084	24.834	0.008	0.008	0.000	0.000	0.000
215	A	119	THR	0	-0.048	0.047	25.771	-0.001	-0.001	0.000	0.000	0.000
216	A	120	GLY	0	-0.017	-0.108	26.879	-0.004	-0.004	0.000	0.000	0.000
217	A	121	GLY	0	0.001	0.010	23.709	0.000	0.000	0.000	0.000	0.000
218	A	122	THR	0	-0.032	-0.001	22.749	-0.008	-0.008	0.000	0.000	0.000
219	A	122	THR	0	-0.014	0.060	22.215	0.003	0.003	0.000	0.000	0.000
220	A	123	ILE	0	0.085	-0.093	19.977	0.012	0.012	0.000	0.000	0.000
221	A	123	ILE	0	-0.094	0.082	19.575	-0.001	-0.001	0.000	0.000	0.000
222	A	124	GLY	0	0.021	-0.097	17.498	-0.009	-0.009	0.000	0.000	0.000
223	A	125	GLN	0	0.018	-0.004	18.513	-0.008	-0.008	0.000	0.000	0.000
224	A	125	GLN	0	-0.125	0.040	20.758	-0.007	-0.007	0.000	0.000	0.000
225	A	126	ALA	0	0.159	-0.078	17.315	0.014	0.014	0.000	0.000	0.000
226	A	126	ALA	0	-0.078	0.095	18.414	-0.002	-0.002	0.000	0.000	0.000
227	A	127	ASP	0	-0.005	-0.097	18.397	0.009	0.009	0.000	0.000	0.000
228	A	127	ASP	-1	-0.825	-0.780	22.169	0.073	0.073	0.000	0.000	0.000
229	A	128	SER	0	-0.044	-0.110	18.869	0.001	0.001	0.000	0.000	0.000
230	A	128	SER	0	0.006	0.070	17.845	-0.003	-0.003	0.000	0.000	0.000
231	A	129	SER	0	0.076	-0.068	17.585	0.010	0.010	0.000	0.000	0.000
232	A	129	SER	0	-0.070	0.073	18.325	0.000	0.000	0.000	0.000	0.000
233	A	130	TRP	0	0.051	-0.097	13.456	-0.014	-0.014	0.000	0.000	0.000
234	A	130	TRP	0	-0.109	0.118	12.489	0.004	0.004	0.000	0.000	0.000
235	A	131	PHE	0	0.011	-0.103	13.306	0.018	0.018	0.000	0.000	0.000
236	A	131	PHE	0	-0.078	0.063	14.729	-0.012	-0.012	0.000	0.000	0.000
237	A	132	LYS	0	0.113	-0.069	9.802	-0.053	-0.053	0.000	0.000	0.000
238	A	132	LYS	1	0.750	0.972	5.354	-1.308	-1.308	0.000	0.000	0.000
239	A	133	ILE	0	0.045	-0.107	10.989	-0.007	-0.007	0.000	0.000	0.000
240	A	133	ILE	0	-0.059	0.092	12.508	-0.013	-0.013	0.000	0.000	0.000
241	A	134	VAL	0	0.065	-0.103	10.406	0.039	0.039	0.000	0.000	0.000
242	A	134	VAL	0	-0.030	0.128	9.167	0.018	0.018	0.000	0.000	0.000
243	A	135	LYS	0	0.132	-0.108	11.710	-0.065	-0.065	0.000	0.000	0.000
244	A	135	LYS	1	0.679	0.998	12.994	-0.209	-0.209	0.000	0.000	0.000
245	A	136	SER	0	0.012	-0.102	14.063	0.063	0.063	0.000	0.000	0.000
246	A	136	SER	0	-0.059	0.045	18.103	-0.004	-0.004	0.000	0.000	0.000
247	A	137	SER	0	0.033	-0.069	16.750	-0.008	-0.008	0.000	0.000	0.000
248	A	137	SER	0	-0.037	0.061	17.492	0.006	0.006	0.000	0.000	0.000
249	A	138	GLN	0	-0.008	-0.075	18.053	-0.022	-0.022	0.000	0.000	0.000
250	A	138	GLN	0	-0.099	0.077	21.221	0.009	0.009	0.000	0.000	0.000
251	A	139	PHE	0	0.105	-0.076	20.279	0.003	0.003	0.000	0.000	0.000
252	A	139	PHE	0	-0.078	0.077	23.419	-0.004	-0.004	0.000	0.000	0.000
253	A	140	GLY	0	0.034	-0.090	19.882	0.010	0.010	0.000	0.000	0.000
254	A	141	TYR	0	0.067	0.015	16.340	0.016	0.016	0.000	0.000	0.000
255	A	141	TYR	0	-0.062	0.098	14.014	-0.016	-0.016	0.000	0.000	0.000
256	A	142	ASN	0	0.084	-0.090	15.559	-0.040	-0.040	0.000	0.000	0.000
257	A	142	ASN	0	-0.086	0.057	15.724	0.025	0.025	0.000	0.000	0.000
258	A	143	LEU	0	0.050	-0.070	14.990	0.029	0.029	0.000	0.000	0.000
259	A	143	LEU	0	-0.063	0.063	16.408	-0.010	-0.010	0.000	0.000	0.000
260	A	144	LEU	0	0.053	-0.117	12.412	-0.040	-0.040	0.000	0.000	0.000
261	A	144	LEU	0	-0.020	0.138	10.154	0.010	0.010	0.000	0.000	0.000
262	A	145	TYR	0	0.109	-0.080	13.473	-0.005	-0.005	0.000	0.000	0.000
263	A	145	TYR	0	-0.073	0.081	15.731	-0.008	-0.008	0.000	0.000	0.000
264	A	146	CYS	0	0.009	-0.142	10.713	0.028	0.028	0.000	0.000	0.000
265	A	146	CYS	0	-0.252	0.218	9.157	0.041	0.041	0.000	0.000	0.000
266	A	147	PRO	0	0.058	-0.086	11.912	-0.037	-0.037	0.000	0.000	0.000
267	A	148	VAL	0	0.056	0.031	12.748	0.021	0.021	0.000	0.000	0.000
268	A	148	VAL	0	-0.101	0.069	13.928	-0.003	-0.003	0.000	0.000	0.000
269	A	149	THR	0	0.133	-0.011	11.028	-0.020	-0.020	0.000	0.000	0.000
270	A	149	THR	0	-0.069	0.021	9.991	0.000	0.000	0.000	0.000	0.000
271	A	150	THR	0	-0.011	-0.073	6.263	0.052	0.052	0.000	0.000	0.000
272	A	150	THR	0	-0.034	0.056	4.378	-0.073	-0.011	-0.001	-0.011	-0.050
273	A	151	SER	0	0.067	-0.097	6.056	-0.043	-0.043	0.000	0.000	0.000
274	A	151	SER	0	-0.036	0.074	8.290	-0.014	-0.014	0.000	0.000	0.000
275	A	152	SER	0	0.063	-0.050	3.642	-0.302	-0.110	0.002	-0.041	-0.153
276	A	152	SER	0	-0.089	0.021	3.794	0.029	0.294	0.009	-0.099	-0.175
277	A	153	ASP	0	0.131	-0.039	4.649	-0.677	-0.646	-0.001	-0.005	-0.024
278	A	153	ASP	-1	-0.907	-0.827	5.598	2.526	2.526	0.000	0.000	0.000
279	A	154	ASP	0	0.097	-0.087	6.576	-0.300	-0.300	0.000	0.000	0.000
280	A	154	ASP	-1	-0.934	-0.833	10.864	0.538	0.538	0.000	0.000	0.000
281	A	155	GLN	0	0.003	-0.124	9.798	-0.138	-0.138	0.000	0.000	0.000
282	A	155	GLN	0	-0.065	0.081	9.899	0.007	0.007	0.000	0.000	0.000
283	A	156	PHE	0	0.033	-0.076	9.024	-0.129	-0.129	0.000	0.000	0.000
284	A	156	PHE	0	-0.141	0.067	7.730	-0.031	-0.031	0.000	0.000	0.000
285	A	157	CYS	0	0.179	-0.063	9.573	-0.117	-0.117	0.000	0.000	0.000
286	A	158	LEU	0	0.073	-0.080	11.137	0.029	0.029	0.000	0.000	0.000
287	A	158	LEU	0	-0.073	0.092	14.258	-0.013	-0.013	0.000	0.000	0.000
288	A	159	LYS	0	0.156	-0.071	14.926	0.006	0.006	0.000	0.000	0.000
289	A	159	LYS	1	0.782	1.033	13.827	-0.464	-0.464	0.000	0.000	0.000
290	A	160	VAL	0	0.053	-0.113	16.337	-0.028	-0.028	0.000	0.000	0.000
291	A	160	VAL	0	-0.113	0.104	16.940	-0.004	-0.004	0.000	0.000	0.000
292	A	161	GLY	0	0.057	-0.095	18.951	0.006	0.006	0.000	0.000	0.000
293	A	162	VAL	0	0.029	-0.009	22.323	-0.004	-0.004	0.000	0.000	0.000
294	A	162	VAL	0	-0.103	0.083	25.128	-0.002	-0.002	0.000	0.000	0.000
295	A	163	VAL	0	0.041	-0.102	26.071	0.002	0.002	0.000	0.000	0.000
296	A	163	VAL	0	-0.038	0.125	26.553	-0.001	-0.001	0.000	0.000	0.000
297	A	164	HIS	0	0.121	-0.075	28.919	-0.001	-0.001	0.000	0.000	0.000
298	A	164	HIS	0	-0.098	0.088	31.538	-0.003	-0.003	0.000	0.000	0.000
299	A	165	GLN	0	0.163	-0.092	32.635	-0.003	-0.003	0.000	0.000	0.000
300	A	165	GLN	0	-0.062	0.128	31.758	0.000	0.000	0.000	0.000	0.000
301	A	166	ASN	0	0.028	-0.084	33.951	-0.001	-0.001	0.000	0.000	0.000
302	A	166	ASN	0	-0.093	0.067	37.448	0.001	0.001	0.000	0.000	0.000
303	A	167	GLY	0	0.055	-0.091	36.992	-0.003	-0.003	0.000	0.000	0.000
304	A	168	LYS	0	0.004	-0.019	34.407	-0.002	-0.002	0.000	0.000	0.000
305	A	168	LYS	1	0.888	1.057	33.591	-0.061	-0.061	0.000	0.000	0.000
306	A	169	ARG	0	0.133	-0.054	30.812	0.001	0.001	0.000	0.000	0.000
307	A	169	ARG	1	0.709	0.986	29.743	-0.078	-0.078	0.000	0.000	0.000
308	A	170	ARG	0	0.134	-0.094	29.175	0.000	0.000	0.000	0.000	0.000
309	A	170	ARG	1	0.722	0.999	27.860	-0.093	-0.093	0.000	0.000	0.000
310	A	171	LEU	0	0.053	-0.094	24.553	0.002	0.002	0.000	0.000	0.000
311	A	171	LEU	0	-0.080	0.087	22.468	0.001	0.001	0.000	0.000	0.000
312	A	172	ALA	0	0.061	-0.115	23.714	-0.008	-0.008	0.000	0.000	0.000
313	A	172	ALA	0	-0.056	0.104	24.760	-0.002	-0.002	0.000	0.000	0.000
314	A	173	LEU	0	0.079	-0.096	20.074	0.010	0.010	0.000	0.000	0.000
315	A	173	LEU	0	-0.061	0.118	17.925	0.001	0.001	0.000	0.000	0.000
316	A	174	VAL	0	0.009	-0.117	19.825	-0.022	-0.022	0.000	0.000	0.000
317	A	174	VAL	0	-0.069	0.118	20.258	-0.002	-0.002	0.000	0.000	0.000
318	A	175	LYS	0	0.082	-0.088	19.146	0.026	0.026	0.000	0.000	0.000
319	A	175	LYS	1	0.816	0.993	20.834	-0.165	-0.165	0.000	0.000	0.000
320	A	176	ASP	0	0.095	-0.048	19.186	0.033	0.033	0.000	0.000	0.000
321	A	176	ASP	-1	-0.932	-0.840	22.468	0.169	0.169	0.000	0.000	0.000
322	A	177	ASN	0	0.077	-0.070	21.595	-0.002	-0.002	0.000	0.000	0.000
323	A	177	ASN	0	-0.152	0.046	24.574	-0.010	-0.010	0.000	0.000	0.000
324	A	178	PRO	0	0.077	-0.075	18.388	-0.013	-0.013	0.000	0.000	0.000
325	A	179	LEU	0	0.142	0.010	20.552	-0.015	-0.015	0.000	0.000	0.000
326	A	179	LEU	0	-0.156	0.076	21.544	-0.005	-0.005	0.000	0.000	0.000
327	A	180	ASP	0	0.107	-0.091	20.473	0.020	0.020	0.000	0.000	0.000
328	A	180	ASP	-1	-0.886	-0.764	20.704	0.183	0.183	0.000	0.000	0.000
329	A	181	VAL	0	-0.089	-0.140	20.475	-0.019	-0.019	0.000	0.000	0.000
330	A	181	VAL	0	-0.051	0.083	19.400	-0.002	-0.002	0.000	0.000	0.000
331	A	182	SER	0	0.053	-0.065	20.536	0.013	0.013	0.000	0.000	0.000
332	A	182	SER	0	-0.012	0.048	22.592	-0.001	-0.001	0.000	0.000	0.000
333	A	183	PHE	0	0.092	-0.099	21.184	-0.001	-0.001	0.000	0.000	0.000
334	A	183	PHE	0	-0.036	0.143	17.078	-0.005	-0.005	0.000	0.000	0.000
335	A	184	LYS	0	0.164	-0.077	22.405	-0.007	-0.007	0.000	0.000	0.000
336	A	184	LYS	1	0.841	1.063	26.658	-0.050	-0.050	0.000	0.000	0.000
337	A	185	GLN	0	0.141	-0.087	25.835	0.004	0.004	0.000	0.000	0.000
338	A	185	GLN	0	-0.064	0.121	25.597	-0.003	-0.003	0.000	0.000	0.000
339	A	186	VAL	0	0.031	-0.122	26.623	-0.001	-0.001	0.000	0.000	0.000
340	A	186	VAL	0	-0.081	0.106	27.929	0.000	0.000	0.000	0.000	0.000
341	A	187	GLN	0	-0.095	-0.131	29.630	-0.002	-0.002	0.000	0.000	0.000
342	A	187	GLN	0	0.073	0.040	31.070	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)